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CHEMDIV-ZINC02690137

 MMsINC code: MMs00884363
Type: Neutral
Formula: C27H25N3O2
SMILES:   O(C)c1ccc(cc1)CN1C=C2C(=NN=C2c2cc(C)c(cc2)C)c2cc(OC)ccc12
InChI:   InChI=1/C27H25N3O2/c1-17-5-8-20(13-18(17)2)26-24-16-30(15-19-6-9-21(31-3)10-7-19)25-12-11-22(32-4)14-23(25)27(24)29-28-26/h5-14,16H,15H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -7.41425  SlogP: 5.69814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635336  Sterimol/B1: 3.55369  Sterimol/B2: 4.27694  Sterimol/B3: 6.98921
  Sterimol/B4: 7.49605  Sterimol/L: 17.4585 
 
 Surface and Volume Properties
  Accessible surface: 710.848  Positive charged surface: 458.191  Negative charged surface: 252.657  Volume: 418
  Hydrophobic surface: 624.833  Hydrophilic surface: 86.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.